(2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C18H19N3O3S — CID 141187463

IUPAC(2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1nccc2c3ccccc3n(C)c12)C(=O)O
InChIInChI=1S/C18H19N3O3S/c1-21-14-6-4-3-5-11(14)12-7-9-19-15(16(12)21)17(22)20-13(18(23)24)8-10-25-2/h3-7,9,13H,8,10H2,1-2H3,(H,20,22)(H,23,24)/t13-/m0/s1
InChIKeyGNIRRNLUBQWULL-ZDUSSCGKSA-N
MW357.44 g/mol
LogP2.66
Rot. Bonds6

About (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 141187463) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID141187463
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name(2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1nccc2c3ccccc3n(C)c12)C(=O)O
InChIInChI=1S/C18H19N3O3S/c1-21-14-6-4-3-5-11(14)12-7-9-19-15(16(12)21)17(22)20-13(18(23)24)8-10-25-2/h3-7,9,13H,8,10H2,1-2H3,(H,20,22)(H,23,24)/t13-/m0/s1
InChIKeyGNIRRNLUBQWULL-ZDUSSCGKSA-N
XLogP2.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 67641384
2-[(1-methylindole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 163043957
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 107971719
(2S)-2-[(1-methylindazole-3-carbonyl)amino]pentanoic acid
CID 107564755
(2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 25300722
(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91639240
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126446498
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 103602658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 141187463) is (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1nccc2c3ccccc3n(C)c12)C(=O)O.
What is the InChIKey of (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GNIRRNLUBQWULL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-21-14-6-4-3-5-11(14)12-7-9-19-15(16(12)21)17(22)20-13(18(23)24)8-10-25-2/h3-7,9,13H,8,10H2,1-2H3,(H,20,22)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 357.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 141187463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).